6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one

C23H19F2N7O — CID 144835144

About 6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one

6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (PubChem CID 144835144) has the molecular formula C23H19F2N7O and a molecular weight of 447.45 g/mol. Its IUPAC name is 6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
• PubChem CID: 144835144
• Molecular Formula: C23H19F2N7O
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.16
• IUPAC Name: 6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
• SMILES: CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)c(C)c2c(=O)n1-c1ccccc1F
• InChI: InChI=1S/C23H19F2N7O/c1-3-15(30-21-19-20(27-10-26-19)28-11-29-21)22-31-16-9-8-13(24)12(2)18(16)23(33)32(22)17-7-5-4-6-14(17)25/h4-11,15H,3H2,1-2H3,(H2,26,27,28,29,30)/t15-/m0/s1
• InChIKey: OLKJFCNPLBSPND-HNNXBMFYSA-N
• XLogP: 4.20
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?

The IUPAC name of 6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (CID 144835144) is 6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.

What is the SMILES notation for 6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?

The canonical SMILES for 6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)c(C)c2c(=O)n1-c1ccccc1F.

What is the InChIKey of 6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?

The InChIKey is OLKJFCNPLBSPND-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H19F2N7O/c1-3-15(30-21-19-20(27-10-26-19)28-11-29-21)22-31-16-9-8-13(24)12(2)18(16)23(33)32(22)17-7-5-4-6-14(17)25/h4-11,15H,3H2,1-2H3,(H2,26,27,28,29,30)/t15-/m0/s1.

What are the key properties of 6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?

6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one has a molecular weight of 447.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 144835144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).